tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate

C39H45BrN8O8S2 — CID 157374241

IUPACtert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C20H24N4O4S.C19H21BrN4O4S/c1-13-6-8-16(9-7-13)29(26,27)24-12-14(2)17-18(24)21-10-15(23-17)11-22-19(25)28-20(3,4)5;1-12-5-7-14(8-6-12)29(26,27)24-11-15(20)16-17(24)21-9-13(23-16)10-22-18(25)28-19(2,3)4/h6-10,12H,11H2,1-5H3,(H,22,25);5-9,11H,10H2,1-4H3,(H,22,25)
InChIKeyBKDBPMLAWNNRRU-UHFFFAOYSA-N
MW897.87 g/mol
LogP7.07
Rot. Bonds8

About tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate

tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate (PubChem CID 157374241) has the molecular formula C39H45BrN8O8S2 and a molecular weight of 897.87 g/mol. Its IUPAC name is tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate
PubChem CID157374241
Molecular FormulaC39H45BrN8O8S2
Molecular Weight897.87 g/mol
Exact Mass896.20
IUPAC Nametert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C20H24N4O4S.C19H21BrN4O4S/c1-13-6-8-16(9-7-13)29(26,27)24-12-14(2)17-18(24)21-10-15(23-17)11-22-19(25)28-20(3,4)5;1-12-5-7-14(8-6-12)29(26,27)24-11-15(20)16-17(24)21-9-13(23-16)10-22-18(25)28-19(2,3)4/h6-10,12H,11H2,1-5H3,(H,22,25);5-9,11H,10H2,1-4H3,(H,22,25)
InChIKeyBKDBPMLAWNNRRU-UHFFFAOYSA-N
XLogP7.07
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.87
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate with MolForge

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Related Compounds

Carbamic acid, N-(5-((4-methylphenyl)sulfonyl)-5H-pyrrolo(2,3-b)pyrazin-2-yl)-, ethyl ester
CID 129031099
1,1-Dimethylethyl N-(5-((4-methylphenyl)sulfonyl)-5H-pyrrolo(2,3-b)pyrazin-2-yl)carbamate
CID 58009783
tert-butyl N-[(1R,3R)-3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
CID 60166744
tert-butyl (3S,4S)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324470
tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324471
tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 67329867
tert-butyl 1-(6-(5-(2-fluorophenyl)-1-tosyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-(methylsulfonyl)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 67959655
tert-butyl N-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 68253697
2,2-difluoroethyl N-[4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 87365227
2-[2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-[2-(methylamino)ethyl]purin-9-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 140214376
2-[2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-(2-methoxyethyl)purin-9-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 140214378
2-[2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-propylpurin-9-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 140214385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate (CID 157374241) is tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(Br)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3nc(CNC(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate?
The InChIKey is BKDBPMLAWNNRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S.C19H21BrN4O4S/c1-13-6-8-16(9-7-13)29(26,27)24-12-14(2)17-18(24)21-10-15(23-17)11-22-19(25)28-20(3,4)5;1-12-5-7-14(8-6-12)29(26,27)24-11-15(20)16-17(24)21-9-13(23-16)10-22-18(25)28-19(2,3)4/h6-10,12H,11H2,1-5H3,(H,22,25);5-9,11H,10H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate?
tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate has a molecular weight of 897.87 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate;tert-butyl N-[[7-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]carbamate is sourced from PubChem (CID 157374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).